(3S,5R)-1-(2-ethylbenzoyl)-5-[(pyridin-2-ylmethyl)carbamoyl]piperidine-3-carboxylic acid

• ChemBase编号: 374537
• 分子式: C22H25N3O4
• 平均质量: 395.4516
• 单一同位素质量: 395.1845063
• SMILES: N1(C(=O)c2c(CC)cccc2)C[C@@H](C(=O)O)C[C@@H](C(=O)NCc2ncccc2)C1
• Canonical SMILES: CCc1ccccc1C(=O)N1C[C@@H](C[C@@H](C1)C(=O)O)C(=O)NCc1ccccn1
• InChI: InChI=1S/C22H25N3O4/c1-2-15-7-3-4-9-19(15)21(27)25-13-16(11-17(14-25)22(28)29)20(26)24-12-18-8-5-6-10-23-18/h3-10,16-17H,2,11-14H2,1H3,(H,24,26)(H,28,29)/t16-,17+/m1/s1
• InChIKey: VWGVQZKEWLZBHH-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-1-(2-ethylbenzoyl)-5-[(pyridin-2-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5R)-1-(2-ethylbenzoyl)-5-[(pyridin-2-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• 别名: (3S*,5R*)-1-(2-ethylbenzoyl)-5-{[(2-pyridinylmethyl)amino]carbonyl}-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7594044
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.31876248
• LogD (pH = 7.4): -1.3150237
• Log P: 1.1915478
• 摩尔折射率: 107.5382 cm^3
• 极化性: 41.20918 Å^3
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.33
• LOG S: -2.38
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 6